<div dir="ltr">Dear Prof. Hutter,<div>first of all, thanks a lot for your kind reply.</div><div><br></div><div><br></div><div>Il giorno lunedì 6 febbraio 2017 16:04:41 UTC+1, jgh ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>without additional information (e.g. output files or complete input)
<br>I will have to do guessing.
<br>
<br>There are two parts to this calculation
<br>- time per SCF step
<br>- number of SCF steps needed for convergence
<br>
<br>SCF convergence: you start from an atomic guess (CP2K) and a random
<br>wfn (QE). Although the convergence asked for is the same (1.e-7)
<br>this means different things in the two codes (check change in energy
<br>for the last step). For CP2K you can optimize the settings for the </blockquote><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">convergence, but as you do start from scratch only once the more
<br>important part is what is the timing per step.
<br>(You probably also don't need CHOLESKY OFF?,
<br> you use the most expensive PRECONDITIONER,
<br> DIIS might not be good to start with ...)
</blockquote><div><br></div><div>Ok, i will check this part in detail in order to better tune the input to my and to get rid of the "most" expensive part as much as I can.</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<br>Your settings are ok, but rather tight in many respect, e.g. large and
<br>diffuse basis set, high cutoff. Non orthorhombic cell is also not
<br>optimal for CP2K.
<br></blockquote><div><br></div><div>Ok, I will decrease the settings parameters in order to allow a better flexibility in terms of the cutoff eat. </div><div>Unfortunately all the systems I am dealing with are or monoclinic or triclinic. Now that I am aware of this pitfall, I will reset all the parameters in order to enhance the jobs as much as they can.</div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">So this is a very expensive calculation in CP2K standards.
<br>
<br>regards
<br>
<br>Juerg
<br>
<br></blockquote><div><br></div><div>Thanks a lot again for clarifying me these crucial points!</div><div>Best Regards,</div><div><br></div><div>Tommaso </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZoQmoXd3BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
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<br>Date: 02/05/2017 08:06PM
<br>Subject: [CP2K:8645] Comparison between CP2K and Quantum Espresso
<br>
<br>Dear all,I am currently testing my new machine, which is a cluster 2 Supermicro 2048U RT4 nodes with 4x2.6GHZ Intel Broadwell 10Core CPUs.The point is that in order to check the scalability and the performances of the machine with 40 processors, I run several single point calculations of the same structure both with CP2K version 4.1 ssmp and Quantum Espresso 5.1.1 It turns out that for the time spent by CP2K to converge a single point calculation with 40 processors, for a system of 256 atoms, was of the order of 13316.63 seconds (taken from the output in the TIMING BLOCK in the end of the output file [TOTAL TIME AVERAGE); whereas for the QE, the same calculation, with the same system ect. took just 1845.76 seconds. So, because we strongly want to work with CP2K, also for running some dynamics and exploit its scalability, may i ask you to kindly check if the input file of the CP2K I used is properly set? I am more expert in QE rather than CP2K, so I might have miss something essential.
<br>For matter of comparison I attached the two input files used, one for the CP2K and the other of the QE.
<br>Thanks in advance for the kind help!
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<br> Best Regards,Tommaso
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<br>[attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]
<br>[attachment "qe.inp" removed by Jürg Hutter/at/UZH]
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